Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However, current search methods assume the sufficiency of reaching arbitrary building blocks, failing to address the common real-world constraint where using specific molecules is desired. To this end, we present a formulation of synthesis planning with starting material constraints. Under this formulation, we propose Double-Ended Synthesis Planning (DESP), a novel CASP algorithm under a bidirectional graph search scheme that interleaves expansions from the target and from the goal starting materials to ensure constraint satisfiability. The search algorithm is guided by a goal-conditioned cost network learned offline from a partially observed hypergraph of valid chemical reactions. We demonstrate the utility of DESP in improving solve rates and reducing the number of search expansions by biasing synthesis planning towards expert goals on multiple new benchmarks. DESP can make use of existing one-step retrosynthesis models, and we anticipate its performance to scale as these one-step model capabilities improve.

In-context learning (ICL) leverages in-context examples as prompts for the predictions of Large Language Models (LLMs). These prompts play a crucial role in achieving strong performance. However, the selection of suitable prompts from a large pool of labeled examples often entails significant annotation costs. To address this challenge, we propose \textbf{Sub-SA} (\textbf{Sub}modular \textbf{S}elective \textbf{A}nnotation), a submodule-based selective annotation method. The aim of Sub-SA is to reduce annotation costs while improving the quality of in-context examples and minimizing the time consumption of the selection process. In Sub-SA, we design a submodular function that facilitates effective subset selection for annotation and demonstrates the characteristics of monotonically and submodularity from the theoretical perspective. Specifically, we propose \textbf{RPR} (\textbf{R}eward and \textbf{P}enalty \textbf{R}egularization) to better balance the diversity and representativeness of the unlabeled dataset attributed to a reward term and a penalty term, respectively. Consequently, the selection for annotations can be effectively addressed with a simple yet effective greedy search algorithm based on the submodular function. Finally, we apply the similarity prompt retrieval to get the examples for ICL.

The ability to generate artificial human movement patterns while meeting location and time constraints is an important problem in the security community, particularly as it enables the study of the analog problem of detecting such patterns while maintaining privacy. We frame this problem as an instance of abduction guided by a novel parsimony function represented as an aggregate truth value over an annotated logic program. This approach has the added benefit of affording explainability to an analyst user. By showing that any subset of such a program can provide a lower bound on this parsimony requirement, we are able to abduce movement trajectories efficiently through an informed (i.e., A*) search. We describe how our implementation was enhanced with the application of multiple techniques in order to be scaled and integrated with a cloud-based software stack that included bottom-up rule learning, geolocated knowledge graph retrieval/management, and interfaces with government systems for independently conducted government-run tests for which we provide results. We also report on our own experiments showing that we not only provide exact results but also scale to very large scenarios and provide realistic agent trajectories that can go undetected by machine learning anomaly detectors.

Differentiable simulators continue to push the state of the art across a range of domains including computational physics, robotics, and machine learning. Their main value is the ability to compute gradients of physical processes, which allows differentiable simulators to be readily integrated into commonly employed gradient-based optimization schemes. To achieve this, a number of design decisions need to be considered representing trade-offs in versatility, computational speed, and accuracy of the gradients obtained. This paper presents an in-depth review of the evolving landscape of differentiable physics simulators. We introduce the foundations and core components of differentiable simulators alongside common design choices. This is followed by a practical guide and overview of open-source differentiable simulators that have been used across past research. Finally, we review and contextualize prominent applications of differentiable simulation. By offering a comprehensive review of the current state-of-the-art in differentiable simulation, this work aims to serve as a resource for researchers and practitioners looking to understand and integrate differentiable physics within their research. We conclude by highlighting current limitations as well as providing insights into future directions for the field.

Monte Carlo tree search (MCTS) has been successful in a variety of domains, but faces challenges with long-horizon exploration when compared to sampling-based motion planning algorithms like Rapidly-Exploring Random Trees. To address these limitations of MCTS, we derive a tree search algorithm based on policy optimization with state occupancy measure regularization, which we call {\it Volume-MCTS}. We show that count-based exploration and sampling-based motion planning can be derived as approximate solutions to this state occupancy measure regularized objective. We test our method on several robot navigation problems, and find that Volume-MCTS outperforms AlphaZero and displays significantly better long-horizon exploration properties.

In this article, we introduce the concept of discounted pseudocosts, inspired by discounted total reward in reinforcement learning, and explore their application in mixed-integer linear programming (MILP). Traditional pseudocosts estimate changes in the objective function due to variable bound changes during the branch-and-bound process. By integrating reinforcement learning concepts, we propose a novel approach incorporating a forward-looking perspective into pseudocost estimation. We present the motivation behind discounted pseudocosts and discuss how they represent the anticipated reward for branching after one level of exploration in the MILP problem space. Initial experiments on MIPLIB 2017 benchmark instances demonstrate the potential of discounted pseudocosts to enhance branching strategies and accelerate the solution process for challenging MILP problems.

We present CLAMP-ViT, a data-free post-training quantization method for vision transformers (ViTs). We identify the limitations of recent techniques, notably their inability to leverage meaningful inter-patch relationships, leading to the generation of simplistic and semantically vague data, impacting quantization accuracy. CLAMP-ViT employs a two-stage approach, cyclically adapting between data generation and model quantization. Specifically, we incorporate a patch-level contrastive learning scheme to generate richer, semantically meaningful data. Furthermore, we leverage contrastive learning in layer-wise evolutionary search for fixed- and mixed-precision quantization to identify optimal quantization parameters while mitigating the effects of a non-smooth loss landscape. Extensive evaluations across various vision tasks demonstrate the superiority of CLAMP-ViT, with performance improvements of up to 3% in top-1 accuracy for classification, 0.6 mAP for object detection, and 1.5 mIoU for segmentation at similar or better compression ratio over existing alternatives. Code is available at https://github.com/georgia-tech-synergy-lab/CLAMP-ViT.git

Data-driven methods such as reinforcement and imitation learning have achieved remarkable success in robot autonomy. However, their data-centric nature still hinders them from generalizing well to ever-changing environments. Moreover, collecting large datasets for robotic tasks is often impractical and expensive. To overcome these challenges, we introduce a new self-supervised neural-symbolic (NeSy) computational framework, imperative learning (IL), for robot autonomy, leveraging the generalization abilities of symbolic reasoning. The framework of IL consists of three primary components: a neural module, a reasoning engine, and a memory system. We formulate IL as a special bilevel optimization (BLO), which enables reciprocal learning over the three modules. This overcomes the label-intensive obstacles associated with data-driven approaches and takes advantage of symbolic reasoning concerning logical reasoning, physical principles, geometric analysis, etc. We discuss several optimization techniques for IL and verify their effectiveness in five distinct robot autonomy tasks including path planning, rule induction, optimal control, visual odometry, and multi-robot routing. Through various experiments, we show that IL can significantly enhance robot autonomy capabilities and we anticipate that it will catalyze further research across diverse domains.

As games challenge traditional automated white-box test generators, the Neatest approach generates test suites consisting of neural networks that exercise the source code by playing the games. Neatest generates these neural networks using an evolutionary algorithm that is guided by an objective function targeting individual source code statements. This approach works well if the objective function provides sufficient guidance, but deceiving or complex fitness landscapes may inhibit the search. In this paper, we investigate whether the issue of challenging fitness landscapes can be addressed by promoting novel behaviours during the search. Our case study on two Scratch games demonstrates that rewarding novel behaviours is a promising approach for overcoming challenging fitness landscapes, thus enabling future research on how to adapt the search algorithms to best use this information.

Symbolic regression plays a crucial role in modern scientific research thanks to its capability of discovering concise and interpretable mathematical expressions from data. A grand challenge lies in the arduous search for parsimonious and generalizable mathematical formulas, in an infinite search space, while intending to fit the training data. Existing algorithms have faced a critical bottleneck of accuracy and efficiency over a decade when handling problems of complexity, which essentially hinders the pace of applying symbolic regression for scientific exploration across interdisciplinary domains. To this end, we introduce a parallelized tree search (PTS) model to efficiently distill generic mathematical expressions from limited data. Through a series of extensive experiments, we demonstrate the superior accuracy and efficiency of PTS for equation discovery, which greatly outperforms the state-of-the-art baseline models on over 80 synthetic and experimental datasets (e.g., lifting its performance by up to 99% accuracy improvement and one-order of magnitude speed up). PTS represents a key advance in accurate and efficient data-driven discovery of symbolic, interpretable models (e.g., underlying physical laws) and marks a pivotal transition towards scalable symbolic learning.